1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

C17H26F3IN4S — CID 111687793

About 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111687793) has the molecular formula C17H26F3IN4S and a molecular weight of 502.39 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111687793
• Molecular Formula: C17H26F3IN4S
• Molecular Weight: 502.39 g/mol
• Exact Mass: 502.09
• IUPAC Name: 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCc1nc(C(F)(F)F)cs1)NCCC1=CCCCC1.I
• InChI: InChI=1S/C17H25F3N4S.HI/c1-2-21-16(22-10-8-13-6-4-3-5-7-13)23-11-9-15-24-14(12-25-15)17(18,19)20;/h6,12H,2-5,7-11H2,1H3,(H2,21,22,23);1H
• InChIKey: VRCDHHDKFWEEIO-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 49.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.39
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111687793) is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1nc(C(F)(F)F)cs1)NCCC1=CCCCC1.I.

What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

The InChIKey is VRCDHHDKFWEEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4S.HI/c1-2-21-16(22-10-8-13-6-4-3-5-7-13)23-11-9-15-24-14(12-25-15)17(18,19)20;/h6,12H,2-5,7-11H2,1H3,(H2,21,22,23);1H.

What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 502.39 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111687793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).